1288 lines
54 KiB
Plaintext
1288 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195985/molpro.K55jbv3glP/
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Global scratch directory : /state/partition1/1195985/molpro.K55jbv3glP/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195985/molpro.K55jbv3glP/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B2g calculation
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memory,2000,m
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file,2,pyrazine_sa2cas8_avtz_3b2g.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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N -0.00000000 0.00000000 -2.66620111
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N 0.00000000 0.00000000 2.66620111
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C -0.00000000 2.13188686 -1.31510863
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C -0.00000000 -2.13188686 -1.31510863
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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H -0.00000000 3.88751412 -2.35234226
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H -0.00000000 -3.88751412 -2.35234226
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H 0.00000000 3.88751412 2.35234226
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H -0.00000000 -3.88751412 2.35234226}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,5,0,4,0,4,0,3,0
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wf,42,1,0
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wf,42,6,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,6,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,6,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B2g calculation
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64 bit serial version DATE: 21-Jan-22 TIME: 18:12:32
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 pyrazine_sa2cas8_avtz_3b2g.wfu assigned. Implementation=df Size= 19.77 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.35778326
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_LUMO = 2.20000000
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_ELUMO = 0.09274428
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_ENERGY(1:2) = -262.85133735 -262.65858035
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.08204438
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 13-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:26:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.26 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry N S aug-cc-pVTZ selected for orbital group 1
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Library entry N P aug-cc-pVTZ selected for orbital group 1
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Library entry N D aug-cc-pVTZ selected for orbital group 1
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Library entry N F aug-cc-pVTZ selected for orbital group 1
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Library entry C S aug-cc-pVTZ selected for orbital group 2
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Library entry C P aug-cc-pVTZ selected for orbital group 2
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Library entry C D aug-cc-pVTZ selected for orbital group 2
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Library entry C F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 N 7.00 0.000000000 0.000000000 -2.666201110
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2 N 7.00 0.000000000 0.000000000 2.666201110
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3 C 6.00 0.000000000 2.131886860 -1.315108630
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4 C 6.00 0.000000000 -2.131886860 -1.315108630
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5 C 6.00 0.000000000 2.131886860 1.315108630
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6 C 6.00 0.000000000 -2.131886860 1.315108630
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7 H 1.00 0.000000000 3.887514120 -2.352342260
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8 H 1.00 0.000000000 -3.887514120 -2.352342260
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9 H 1.00 0.000000000 3.887514120 2.352342260
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10 H 1.00 0.000000000 -3.887514120 2.352342260
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Bond lengths in Bohr (Angstrom)
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1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
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( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
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3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
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( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
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Bond angles
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1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
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2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
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3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
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5-3-7 120.57481266 6-4-8 120.57481266
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
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NUCLEAR REPULSION ENERGY 209.08204438
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Eigenvalues of metric
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1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
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2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
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3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
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4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
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5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
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6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
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7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
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8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2132.017 MB (compressed) written to integral file ( 64.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 12.83 SEC, REAL TIME: 15.32 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.27 SEC, REAL TIME: 5.30 SEC
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FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 1556.10 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 42.73 42.61 0.01
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REAL TIME * 47.98 SEC
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DISK USED * 5.34 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 16 ( 5 0 4 0 4 0 3 0 )
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Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
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Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 176 (396 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=6
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Number of states: 1
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Number of CSFs: 192 (248 determinants, 1960 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual )
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Total number of variables: 1863
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 4 4 0 -262.75495885 -262.75495885 0.00000000 0.00000003 0.00000001 0.00000000 0.18E-07 4.15
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-08)
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Final energy: -262.75495885
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 1 1 s 0.99873
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2.1 2.00000 0.00000 3 1 s 1.00057
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3.1 2.00000 0.00000 1 2 s 0.65355 3 2 s 0.60163
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4.1 2.00000 0.00000 1 2 s -0.45283 3 2 s 0.59035 3 1 py 0.39461 3 1 pz 0.48912
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7 1 s 0.34473
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5.1 2.00000 0.00000 3 1 py -0.39163 3 1 pz 0.68968 7 1 s -0.66867 7 3 s 0.29757
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6.1 1.00000 0.00000 1 2 s -0.38863 1 1 pz 0.79046 3 1 pz -0.38042
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1.2 1.00000 0.00000 1 1 px 0.49968 3 1 px 0.63516
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2.2 1.00000 0.00000 1 1 px 0.85322 3 1 px -0.57093
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1.3 2.00000 0.00000 3 1 s 1.00102
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2.3 2.00000 0.00000 1 1 py 0.28952 3 2 s 0.90643 7 1 s 0.32712
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3.3 2.00000 0.00000 1 1 py -0.60021 3 1 py 0.42435 3 1 pz 0.70266
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4.3 2.00000 0.00000 3 4 s 0.31079 3 1 py 0.59373 3 1 pz -0.55141 7 1 s 0.72974
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7 3 s -0.42071
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1.4 1.00000 0.00000 3 1 px 0.87465
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1.5 2.00000 0.00000 1 1 s 0.99930
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2.5 2.00000 0.00000 3 1 s 1.00062
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3.5 2.00000 0.00000 1 2 s 0.78719 3 2 s 0.45261 7 3 s -0.29013
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4.5 2.00000 0.00000 1 2 s -0.25195 3 2 s 0.45403 3 4 s 0.31919 3 1 py 0.52189
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7 1 s 0.81806 7 3 s -0.33755
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5.5 1.00000 0.00000 1 2 s -0.37319 1 5 s -0.58036 1 1 pz 0.82911 3 2 s 0.32566
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3 4 s -0.26822 3 5 s 0.69444
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1.6 1.00000 0.00000 1 1 px 0.74750 3 1 px 0.44541
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2.6 1.00000 0.00000 1 1 px -0.77985 3 1 px 1.03047
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1.7 2.00000 0.00000 3 1 s 1.00035
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2.7 2.00000 0.00000 1 1 py 0.50612 1 3 py -0.30118 3 2 s 0.71428 3 5 s 0.28029
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3 1 pz -0.35981 7 1 s 0.42076 7 3 s -0.55160
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3.7 2.00000 0.00000 1 1 py -0.50728 3 5 s 0.29651 3 1 py 0.68869 7 1 s 0.75338
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7 3 s -0.27601
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1.8 1.00000 0.00000 3 1 px 1.16905
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 20 0 0.93425327
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2 22 2 2 00 0 -0.16292796
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2 20 0 2 20 2 -0.14608595
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2 2b a 2 b0 a 0.09435590
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2 2a b 2 a0 b 0.09435590
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2 2b a 2 a0 b -0.07930082
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2 2a b 2 b0 a -0.07930082
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2 ab 2 2 ba 0 -0.07015197
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2 ba 2 2 ab 0 -0.07015197
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2 a0 b 2 2a b 0.06079456
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2 b0 a 2 2b a 0.06079456
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2 bb 2 2 aa 0 0.05234697
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2 aa 2 2 bb 0 0.05234697
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Energy: -262.85133735
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CI Coefficients of symmetry 6
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=============================
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2 2a 2 a 20 0 0.86469139
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a 22 2 2 a0 0 0.27472048
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a 20 2 2 2a 0 0.25264102
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a 2a b 2 20 a 0.12196123
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2 2a 0 a 20 2 -0.11750944
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a 2b a 2 20 a -0.11054759
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2 22 a a b0 a 0.07626001
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2 20 a a 2a b -0.06601124
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a 22 2 2 0a 0 -0.06234107
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2 a2 2 a ba 0 0.05854901
|
|
2 20 a a 2b a 0.05749114
|
|
2 22 a a a0 b -0.05716084
|
|
a 20 0 2 2a 2 -0.05590072
|
|
a ab 2 2 2a 0 0.05485238
|
|
2 aa b a 2a b -0.05289455
|
|
2 ba a a 2b a -0.05283184
|
|
|
|
Energy: -262.65858035
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.851337354686
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.60209683
|
|
One electron energy -769.27918659
|
|
Two electron energy 297.34580486
|
|
Virial ratio 2.00094912
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.6
|
|
=====================
|
|
!MCSCF STATE 1.6 Energy -262.658580352783
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.73185954
|
|
One electron energy -769.22972457
|
|
Two electron energy 297.48909984
|
|
Virial ratio 1.99972109
|
|
|
|
!MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59065 1 1 s 0.99873
|
|
2.1 2.00000 -11.26775 3 1 s 1.00057
|
|
3.1 2.00000 -1.30379 1 2 s 0.65355 3 2 s 0.60163
|
|
4.1 2.00000 -0.88598 1 2 s -0.45283 3 2 s 0.59035 3 1 py 0.39461 3 1 pz 0.48912
|
|
7 1 s 0.34473
|
|
5.1 2.00000 -0.68576 3 1 py -0.39163 3 1 pz 0.68968 7 1 s -0.66867 7 3 s 0.29757
|
|
6.1 1.90208 -0.41500 1 2 s -0.38863 1 1 pz 0.79046 3 1 pz -0.38042
|
|
1.2 1.95893 -0.56994 1 1 px 0.53121 3 1 px 0.61338
|
|
2.2 0.57295 0.01242 1 1 px 0.83395 3 1 px -0.59427
|
|
1.3 2.00000 -11.26779 3 1 s 1.00102
|
|
2.3 2.00000 -1.04418 1 1 py 0.28952 3 2 s 0.90643 7 1 s 0.32712
|
|
3.3 2.00000 -0.69925 1 1 py -0.60021 3 1 py 0.42435 3 1 pz 0.70266
|
|
4.3 2.00000 -0.60141 3 4 s 0.31079 3 1 py 0.59373 3 1 pz -0.55141 7 1 s 0.72974
|
|
7 3 s -0.42071
|
|
1.4 1.89735 -0.34912 3 1 px 0.87465
|
|
1.5 2.00000 -15.59065 1 1 s 0.99930
|
|
2.5 2.00000 -11.26653 3 1 s 1.00062
|
|
3.5 2.00000 -1.21705 1 2 s 0.78719 3 2 s 0.45261 7 3 s -0.29013
|
|
4.5 2.00000 -0.66930 1 2 s -0.25195 3 2 s 0.45403 3 4 s 0.31919 3 1 py 0.52189
|
|
7 1 s 0.81806 7 3 s -0.33755
|
|
5.5 1.59405 -0.43434 1 2 s -0.37319 1 5 s -0.58036 1 1 pz 0.82911 3 2 s 0.32566
|
|
3 4 s -0.26822 3 5 s 0.69444
|
|
1.6 1.88456 -0.43711 1 1 px 0.74951 3 1 px 0.44274
|
|
2.6 0.08494 0.35385 1 1 px -0.77791 3 1 px 1.03162
|
|
1.7 2.00000 -11.26653 3 1 s 1.00035
|
|
2.7 2.00000 -0.88536 1 1 py 0.50612 1 3 py -0.30118 3 2 s 0.71428 3 5 s 0.28029
|
|
3 1 pz -0.35981 7 1 s 0.42076 7 3 s -0.55160
|
|
3.7 2.00000 -0.54502 1 1 py -0.50728 3 5 s 0.29651 3 1 py 0.68869 7 1 s 0.75338
|
|
7 3 s -0.27601
|
|
1.8 0.10514 0.15272 3 1 px 1.16905
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 20 2 2 20 0 0.93231782
|
|
2 22 2 2 00 0 -0.16292796
|
|
2 20 0 2 20 2 -0.14619252
|
|
2 2a b 2 a0 b 0.09396682
|
|
2 2b a 2 b0 a 0.09396682
|
|
2 2a b 2 b0 a -0.07926830
|
|
2 2b a 2 a0 b -0.07926830
|
|
2 ba 2 2 ab 0 -0.06817124
|
|
2 ab 2 2 ba 0 -0.06817124
|
|
2 a0 b 2 2a b 0.06084641
|
|
2 b0 a 2 2b a 0.06084641
|
|
2 aa 2 2 bb 0 0.05234697
|
|
2 bb 2 2 aa 0 0.05234697
|
|
|
|
Energy: -262.85133735
|
|
|
|
|
|
CI Coefficients of symmetry 6
|
|
=============================
|
|
|
|
2 2a 2 a 20 0 0.86329364
|
|
a 22 2 2 a0 0 0.27488121
|
|
a 20 2 2 2a 0 0.25443457
|
|
a 2a b 2 20 a 0.12219526
|
|
2 2a 0 a 20 2 -0.11759110
|
|
a 2b a 2 20 a -0.11027076
|
|
2 22 a a b0 a 0.07629379
|
|
2 20 a a 2a b -0.06750441
|
|
a 22 2 2 0a 0 -0.06162851
|
|
2 a2 2 a ba 0 0.06023656
|
|
2 20 a a 2b a 0.05939116
|
|
2 a2 2 a 20 0 0.05770931
|
|
2 22 a a a0 b -0.05718850
|
|
a 20 0 2 2a 2 -0.05682937
|
|
2 aa b a 2a b -0.05289476
|
|
2 ba a a 2b a -0.05054030
|
|
|
|
Energy: -262.65858035
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 50.49 7.74 42.61 0.01
|
|
REAL TIME * 56.28 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 176 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 30196 conf 117332 CSFs
|
|
N-2 el internal: 14571 conf 82886 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.94 sec, npass= 1 Memory used: 3.17 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85133735
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 117332
|
|
|
|
Number of internal configurations: 6126
|
|
Number of singly external configurations: 4625344
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 7057600
|
|
Total number of uncontracted configurations: 639155236
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.98D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97386755
|
|
Zeroth-order valence energy: -21.57984835
|
|
Zeroth-order total energy: -134.47167153
|
|
First-order energy: -128.37966583
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 679159 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06607491 -0.01982247 -262.87115983 -0.01982247 -0.87219420 0.66D-01 0.17D+00 4.03
|
|
2 1 1 1.23481275 -0.94344221 -263.79477956 -0.92361974 0.00107482 0.16D-03 0.16D-03 7.09
|
|
3 1 1 1.23459646 -0.94418609 -263.79552345 -0.00074389 -0.00064536 0.23D-05 0.35D-06 10.16
|
|
4 1 1 1.23467452 -0.94421474 -263.79555210 -0.00002865 0.00000800 0.25D-07 0.74D-08 13.24
|
|
5 1 1 1.23467405 -0.94421466 -263.79555202 0.00000008 -0.00000437 0.55D-09 0.63D-10 16.30
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23467405 -0.87381245 -263.72514980
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00406696 0.00181958
|
|
Space S -0.16459156 0.06531467
|
|
Space P -0.70515392 0.16753981
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 14.7% 9.5%
|
|
P 0.4% 48.8% 1.2%
|
|
|
|
Initialization: 17.9%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 16.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00181958 gnorms= 0.06531467 gnormp= 0.16753981 gnorm= 1.23467405
|
|
ecorri= -0.00406696 ecorrs= -0.16459156 ecorrp= -0.70515392 ecorr= -0.94421466
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9323178
|
|
22222/222\222/022\ 0.1732357
|
|
222222222222200220 -0.1629274
|
|
222220222022220222 -0.1461934
|
|
2222/0222\2222/22\ 0.1022569
|
|
2222//2222222\\220 0.0906680
|
|
2222/\2222222/\220 0.0839955
|
|
2222202222222/\220 0.0629712
|
|
2222/\222222220220 -0.0585962
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00181958 -0.00406695 0.93542554
|
|
Singles 0.06531467 -0.16459166 -0.35570519
|
|
Pairs 0.16753981 -0.70515396 -1.52393501
|
|
Total 1.23467405 -0.87381256 -0.94421466
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85133735
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.15247385
|
|
One electron energy -768.85405680
|
|
Two electron energy 295.97646041
|
|
Virial quotient -1.00244375
|
|
Correlation energy -0.94421466
|
|
!RSPT2 STATE 1.1 Energy -263.795552015296
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.630852550923
|
|
|
|
Correlation energy -0.96244762
|
|
!RSPT3 STATE 1.1 Energy -263.813784973683
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 210.51 160.02 7.74 42.61 0.01
|
|
REAL TIME * 218.39 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 6 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 96 conf 192 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 27316 conf 205466 CSFs
|
|
N-2 el internal: 11528 conf 158081 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65858035
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 205466
|
|
|
|
Number of internal configurations: 9027
|
|
Number of singly external configurations: 8014678
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 10449835
|
|
Total number of uncontracted configurations: 1220502656
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.92D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97386755
|
|
Zeroth-order valence energy: -20.76478343
|
|
Zeroth-order total energy: -133.65660660
|
|
First-order energy: -129.00197375
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 749534 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.08113997 -0.02434199 -262.68292234 -0.02434199 -0.88985249 0.81D-01 0.17D+00 1.98
|
|
2 1 1 1.25230473 -0.96493419 -263.62351454 -0.94059220 0.00199218 0.30D-03 0.15D-03 7.36
|
|
3 1 1 1.25210900 -0.96577799 -263.62435834 -0.00084380 -0.00075849 0.75D-05 0.40D-06 12.72
|
|
4 1 1 1.25216846 -0.96580452 -263.62438487 -0.00002653 0.00002302 0.21D-06 0.12D-07 18.07
|
|
5 1 1 1.25217933 -0.96580798 -263.62438834 -0.00000346 -0.00000840 0.17D-07 0.18D-09 23.43
|
|
6 1 1 1.25217891 -0.96580786 -263.62438822 0.00000012 0.00000059 0.85D-09 0.16D-10 28.76
|
|
7 1 1 1.25217944 -0.96580803 -263.62438838 -0.00000016 -0.00000022 0.10D-09 0.57D-12 34.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25217944 -0.89015419 -263.54873454
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00372230 0.00206228
|
|
Space S -0.17892945 0.07946173
|
|
Space P -0.70750244 0.17065544
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 14.2% 18.8%
|
|
P 0.2% 59.0% 0.9%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 34.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00206228 gnorms= 0.07946173 gnormp= 0.17065544 gnorm= 1.25217944
|
|
ecorri= -0.00372230 ecorrs= -0.17892945 ecorrp= -0.70750244 ecorr= -0.96580803
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222222/20220 0.8632937
|
|
222/222222222/0220 0.2748815
|
|
222/2022222222/220 0.2544342
|
|
222/2/222\2222022/ 0.1498329
|
|
22222/222022/20222 -0.1175910
|
|
222220222/22/2/22\ -0.0779476
|
|
2222//222\22/2/22\ -0.0717925
|
|
222222222/22/\022/ 0.0700926
|
|
222/2\222/2222022/ -0.0692379
|
|
222222222/22//022\ -0.0660358
|
|
2222/2222222/\/220 0.0635447
|
|
222/2222222220/220 -0.0616286
|
|
2222/2222222/20220 0.0577095
|
|
222///22222222\220 -0.0568572
|
|
222/2022202222/222 -0.0568289
|
|
22222/222222/\/220 0.0517147
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00206228 -0.00372230 0.95773073
|
|
Singles 0.07946173 -0.17892947 -0.38827319
|
|
Pairs 0.17065544 -0.70750244 -1.53526556
|
|
Total 1.25217944 -0.89015421 -0.96580803
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65858035
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.30884506
|
|
One electron energy -768.71949148
|
|
Two electron energy 296.01305872
|
|
Virial quotient -1.00119838
|
|
Correlation energy -0.96580803
|
|
!RSPT2 STATE 1.6 Energy -263.624388377809
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -263.431201096220
|
|
|
|
Correlation energy -0.96745982
|
|
!RSPT3 STATE 1.6 Energy -263.626040171712
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 463.05 252.54 160.02 7.74 42.61 0.01
|
|
REAL TIME * 474.61 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 176 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 30196 conf 117332 CSFs
|
|
N-2 el internal: 14571 conf 82886 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85133735
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 117332
|
|
|
|
Number of internal configurations: 6126
|
|
Number of singly external configurations: 4625344
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 7057600
|
|
Total number of uncontracted configurations: 639155236
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.98D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97386755
|
|
Zeroth-order valence energy: -14.20539361
|
|
Zeroth-order total energy: -127.09721679
|
|
First-order energy: -135.75412057
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 679159 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06203778 -0.01861133 -262.86994869 -0.01861133 -0.86667027 0.62D-01 0.17D+00 1.54
|
|
2 1 1 1.22993995 -0.93659842 -263.78793577 -0.91798708 0.00095697 0.13D-03 0.15D-03 4.60
|
|
3 1 1 1.22971519 -0.93727753 -263.78861488 -0.00067911 -0.00059401 0.17D-05 0.29D-06 7.68
|
|
4 1 1 1.22978774 -0.93730368 -263.78864104 -0.00002615 0.00000580 0.13D-07 0.56D-08 10.77
|
|
5 1 1 1.22978723 -0.93730357 -263.78864092 0.00000011 -0.00000368 0.23D-09 0.39D-10 13.84
|
|
6 1 1 1.22978762 -0.93730368 -263.78864104 -0.00000011 0.00000005 0.36D-11 0.77D-12 16.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22978762 -0.86836740 -263.71970475
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00396190 0.00171465
|
|
Space S -0.16062099 0.06146350
|
|
Space P -0.70378451 0.16660947
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.6%
|
|
S 17.4% 11.5%
|
|
P 0.4% 59.0% 1.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 16.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00171465 gnorms= 0.06146350 gnormp= 0.16660947 gnorm= 1.22978762
|
|
ecorri= -0.00396190 ecorrs= -0.16062099 ecorrp= -0.70378451 ecorr= -0.93730368
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9323178
|
|
22222/222\222/022\ 0.1732357
|
|
222222222222200220 -0.1629274
|
|
222220222022220222 -0.1461934
|
|
2222/0222\2222/22\ 0.1022569
|
|
2222//2222222\\220 0.0906680
|
|
2222/\2222222/\220 0.0839955
|
|
2222202222222/\220 0.0629712
|
|
2222/\222222220220 -0.0585962
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00171465 -0.00396190 0.92875080
|
|
Singles 0.06146350 -0.16062097 -0.34674409
|
|
Pairs 0.16660947 -0.70378449 -1.51931039
|
|
Total 1.22978762 -0.86836735 -0.93730368
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85133735
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.15269037
|
|
One electron energy -768.85713556
|
|
Two electron energy 295.98645015
|
|
Virial quotient -1.00241666
|
|
Correlation energy -0.93730368
|
|
!RSPT2 STATE 1.1 Energy -263.788641036601
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.633799648755
|
|
|
|
Correlation energy -0.96226241
|
|
!RSPT3 STATE 1.1 Energy -263.813599768518
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 624.23 161.18 252.54 160.02 7.74 42.61 0.01
|
|
REAL TIME * 637.85 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 6 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 96 conf 192 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 27316 conf 205466 CSFs
|
|
N-2 el internal: 11528 conf 158081 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65858035
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 205466
|
|
|
|
Number of internal configurations: 9027
|
|
Number of singly external configurations: 8014678
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 10449835
|
|
Total number of uncontracted configurations: 1220502656
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.92D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97386755
|
|
Zeroth-order valence energy: -13.67156366
|
|
Zeroth-order total energy: -126.56338683
|
|
First-order energy: -136.09519352
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 749534 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06804712 -0.02041414 -262.67899449 -0.02041414 -0.87357707 0.68D-01 0.17D+00 2.00
|
|
2 1 1 1.23635723 -0.94411003 -263.60269038 -0.92369589 0.00161573 0.18D-03 0.12D-03 7.36
|
|
3 1 1 1.23589055 -0.94469997 -263.60328033 -0.00058995 -0.00059741 0.24D-05 0.27D-06 12.75
|
|
4 1 1 1.23595526 -0.94472428 -263.60330463 -0.00002430 0.00001244 0.31D-07 0.55D-08 18.13
|
|
5 1 1 1.23595688 -0.94472482 -263.60330517 -0.00000055 -0.00000440 0.85D-09 0.42D-10 23.48
|
|
6 1 1 1.23595712 -0.94472489 -263.60330525 -0.00000007 0.00000017 0.25D-10 0.11D-11 28.85
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23595712 -0.87393776 -263.53251811
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00341217 0.00166179
|
|
Space S -0.16808314 0.06687300
|
|
Space P -0.70244244 0.16742233
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 14.4% 18.6%
|
|
P 0.2% 58.2% 0.9%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 28.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00166179 gnorms= 0.06687300 gnormp= 0.16742233 gnorm= 1.23595712
|
|
ecorri= -0.00341217 ecorrs= -0.16808314 ecorrp= -0.70244244 ecorr= -0.94472489
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222222/20220 0.8632937
|
|
222/222222222/0220 0.2748815
|
|
222/2022222222/220 0.2544342
|
|
222/2/222\2222022/ 0.1498329
|
|
22222/222022/20222 -0.1175910
|
|
222220222/22/2/22\ -0.0779476
|
|
2222//222\22/2/22\ -0.0717925
|
|
222222222/22/\022/ 0.0700926
|
|
222/2\222/2222022/ -0.0692379
|
|
222222222/22//022\ -0.0660358
|
|
2222/2222222/\/220 0.0635447
|
|
222/2222222220/220 -0.0616286
|
|
2222/2222222/20220 0.0577095
|
|
222///22222222\220 -0.0568572
|
|
222/2022202222/222 -0.0568289
|
|
22222/222222/\/220 0.0517147
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00166179 -0.00341217 0.93734773
|
|
Singles 0.06687300 -0.16808309 -0.36339500
|
|
Pairs 0.16742233 -0.70244243 -1.51867762
|
|
Total 1.23595712 -0.87393769 -0.94472489
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65858035
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.30354144
|
|
One electron energy -768.75169675
|
|
Two electron energy 296.06634713
|
|
Virial quotient -1.00113847
|
|
Correlation energy -0.94472489
|
|
!RSPT2 STATE 1.6 Energy -263.603305246064
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -263.440313264395
|
|
|
|
Correlation energy -0.96618834
|
|
!RSPT3 STATE 1.6 Energy -263.624768691943
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 871.91 247.68 161.18 252.54 160.02 7.74 42.61 0.01
|
|
REAL TIME * 888.78 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.624768691943
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.62476869 -263.81359977 -263.62604017 -263.81378497 -262.65858035
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|